N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine

C13H14ClN3S — CID 63813282

IUPACN-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine
SMILESCCNCc1c(Cl)cccc1Sc1ccncn1
InChIInChI=1S/C13H14ClN3S/c1-2-15-8-10-11(14)4-3-5-12(10)18-13-6-7-16-9-17-13/h3-7,9,15H,2,8H2,1H3
InChIKeyOASUAUGRCJNGCD-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.39
Rot. Bonds5

About N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine

N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine (PubChem CID 63813282) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine
PubChem CID63813282
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC NameN-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine
SMILESCCNCc1c(Cl)cccc1Sc1ccncn1
InChIInChI=1S/C13H14ClN3S/c1-2-15-8-10-11(14)4-3-5-12(10)18-13-6-7-16-9-17-13/h3-7,9,15H,2,8H2,1H3
InChIKeyOASUAUGRCJNGCD-UHFFFAOYSA-N
XLogP3.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methanol
CID 63835182
N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63804632
2-[3-chloro-2-(ethylaminomethyl)phenyl]sulfanylethanol
CID 63808921
N-[[2-chloro-6-(3-chlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 63807908
N-[(5-methyl-2-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine
CID 114055422
N-[(2,6-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 17290765
N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63808070
N-[(2-chloro-6-pyridin-2-ylsulfanylphenyl)methyl]propan-2-amine
CID 63804931
N-[[2-chloro-6-(2-methylfuran-3-yl)sulfanylphenyl]methyl]ethanamine
CID 107783297
4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine
CID 104839266
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine
CID 55238285
N-[[2-chloro-6-[(3-chloro-4-pyridinyl)methoxy]phenyl]methyl]ethanamine
CID 114319172

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine (CID 63813282) is N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine is CCNCc1c(Cl)cccc1Sc1ccncn1.
What is the InChIKey of N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine?
The InChIKey is OASUAUGRCJNGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-2-15-8-10-11(14)4-3-5-12(10)18-13-6-7-16-9-17-13/h3-7,9,15H,2,8H2,1H3.
What are the key properties of N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine?
N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine has a molecular weight of 279.80 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 63813282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).